Structural Parameter Characterization and Bioactivity Simulation Based on Peptide Sequence

In this paper, a new set of descriptors, Hydrophobic, Electronic, Steric, and Hydrogen (HESH) (principal components scores vectors of the HESH bond contribution properties), were derived from Principal Component Analysis (PCA) on the collected 171 physicochemical properties of 20 coded amino acids. By applying HESH descriptors to Quantitative Structure–Activity Relationship (QSAR) study on three peptides including 58 Angiotensin-Converting Enzyme (ACE) inhibitors, 48 bitter-tasting dipeptides, and 20 thromboplastin inhibitors, we get three excellent Partial Least Squares (PLS) models, with the squared multiple correlation coefficients (R), cross-validation (R), and Root Mean Square Error (RMSE) of 0.877, 0.838, and 0.361 for ACE inhibitors, 0.926,0.865, and 0.172 for bitter-tasting dipeptides and 0.996, 0.865, and 0.115 for thromboplastin inhibitors. These results were superior to many other reported researches. It showed that HESH may be a useful structural expression method for the study on QSAR of peptide.